AURORAFEINCHEMIE-ZINC04027900

MMsINC code: MMs00462476

• Type: Neutral
• Formula: C₂₄H₄₄N₂O₃
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCCN(C)C
• InChI: InChI=1/C24H44N2O3/c1-4-5-8-11-21(27)16-14-20-15-17-23(28)22(20)12-9-6-7-10-13-24(29)25-18-19-26(2)3/h14,16,20-22,27H,4-13,15,17-19H2,1-3H3,(H,25,29)/b16-14+/t20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=48.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.627 g/mol
• logS: -3.94688
• SlogP: 4.0975
• Reactive groups: 0

Topological Properties

• Globularity: 0.0158714
• Sterimol/B1: 2.24518
• Sterimol/B2: 2.76489
• Sterimol/B3: 4.01009
• Sterimol/B4: 9.88323
• Sterimol/L: 28.5024

Surface and Volume Properties

• Accessible surface: 849.178
• Positive charged surface: 691.531
• Negative charged surface: 157.647
• Volume: 451.5
• Hydrophobic surface: 691.738
• Hydrophilic surface: 157.44

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1